DFT Calculations for Mössbauer Properties on Dinuclear Center Models of the Resting Oxidized Cytochrome c Oxidase.
Chemphyschem
; 23(7): e202100831, 2022 04 05.
Article
em En
| MEDLINE
| ID: mdl-35142420
ABSTRACT
Mössbauer isomer shift and quadrupole splitting properties have been calculated using the OLYP-D3(BJ) density functional method on previously obtained (W.-G. Hanâ
Du, etâ
al., Inorg Chem. 2020, 59, 8906-8915) geometry optimized Fea33+ -H2 O-CuB2+ dinuclear center (DNC) clusters of the resting oxidized (O state) "as-isolated" cytochrome c oxidase (CcO). The calculated results are highly consistent with the available experimental observations. The calculations have also shown that the structural heterogeneities of the O state DNCs implicated by the Mössbauer experiments are likely consequences of various factors, particularly the variable positions of the central H2 O molecule between the Fea33+ and CuB2+ sites in different DNCs, whether or not this central H2 O molecule has H-bonding interaction with another H2 O molecule, the different spin states having similar energies for the Fea33+ sites, and whether the Fea33+ and CuB2+ sites are ferromagnetically or antiferromagnetically spin-coupled.
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Base de dados:
MEDLINE
Assunto principal:
Complexo IV da Cadeia de Transporte de Elétrons
Tipo de estudo:
Prognostic_studies
Idioma:
En
Ano de publicação:
2022
Tipo de documento:
Article